Dr. Frank Jensen, Århus Universitet, Danmark
Docent Gunnar Nyman, Institutionen för kemi, Göteborgs Universitet, Sverige
Dr. Sonia Coriani, Kjemisk institutt, UiO
Leder av disputas: Professor Rolf Vogt
Veileder: Prof. Claus Jørgen Nielsen, Prof. Trygve Helgaker, Prof. Max Mühlhäuser
A toolbox for theoretical investigations of chemical reactions which are difficult to study experimentally was developed. The initial steps in the degradation of atmospheric trace gases were investigated applying quantum chemical calculations at high levels of theory. The methods were tested and calibrated employing stable isotope data from well characterized reactions studied in the laboratory at the Department of Chemistry, The University of Oslo.
The study is part of on-going investigations related to climate change and concentration changes in atmospheric trace gases. The global budgets of many such trace gases still have large uncertainties and information from stable isotopes provides an additional handle to constrain these budgets. In particular, the electronic absorption spectra of important intermediates such as glyoxal and chloroformic acid as well as the photofragmentation of formyl chloride were computed by large-scale multi-reference configuration interaction calculations. Further, the chemical reactions of formyl chloride, formaldehyde, methanol, methyl fluoride and methyl bromide with OH radicals and Cl atoms were modelled using highly correlated quantum chemical methods and variational transition state theory.
For mer informasjon, kontakt Raul Boris Briceno.